5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-N-[4-methyl-3-piperidin-1-yl-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide

C27H29F3N8O — CID 45254487

IUPAC5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-N-[4-methyl-3-piperidin-1-yl-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESCc1ncc(C(=O)Nc2cc(N3CCCCC3)c(C)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C27H29F3N8O/c1-16-22(27(28,29)30)11-20(12-24(16)37-8-6-5-7-9-37)33-26(39)19-10-25(17(2)31-13-19)38-15-23(34-35-38)21-14-32-36(4)18(21)3/h10-15H,5-9H2,1-4H3,(H,33,39)
InChIKeySRHPXOHYNKUJHQ-UHFFFAOYSA-N
MW538.58 g/mol
LogP5.25
Rot. Bonds5

About 5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-N-[4-methyl-3-piperidin-1-yl-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide

5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-N-[4-methyl-3-piperidin-1-yl-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide (PubChem CID 45254487) has the molecular formula C27H29F3N8O and a molecular weight of 538.58 g/mol. Its IUPAC name is 5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-N-[4-methyl-3-piperidin-1-yl-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-N-[4-methyl-3-piperidin-1-yl-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide
PubChem CID45254487
Molecular FormulaC27H29F3N8O
Molecular Weight538.58 g/mol
Exact Mass538.24
IUPAC Name5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-N-[4-methyl-3-piperidin-1-yl-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESCc1ncc(C(=O)Nc2cc(N3CCCCC3)c(C)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C27H29F3N8O/c1-16-22(27(28,29)30)11-20(12-24(16)37-8-6-5-7-9-37)33-26(39)19-10-25(17(2)31-13-19)38-15-23(34-35-38)21-14-32-36(4)18(21)3/h10-15H,5-9H2,1-4H3,(H,33,39)
InChIKeySRHPXOHYNKUJHQ-UHFFFAOYSA-N
XLogP5.25
TPSA93.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.58
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-N-[4-methyl-3-piperidin-1-yl-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The IUPAC name of 5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-N-[4-methyl-3-piperidin-1-yl-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide (CID 45254487) is 5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-N-[4-methyl-3-piperidin-1-yl-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-N-[4-methyl-3-piperidin-1-yl-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-N-[4-methyl-3-piperidin-1-yl-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide is Cc1ncc(C(=O)Nc2cc(N3CCCCC3)c(C)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.
What is the InChIKey of 5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-N-[4-methyl-3-piperidin-1-yl-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The InChIKey is SRHPXOHYNKUJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N8O/c1-16-22(27(28,29)30)11-20(12-24(16)37-8-6-5-7-9-37)33-26(39)19-10-25(17(2)31-13-19)38-15-23(34-35-38)21-14-32-36(4)18(21)3/h10-15H,5-9H2,1-4H3,(H,33,39).
What are the key properties of 5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-N-[4-methyl-3-piperidin-1-yl-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-N-[4-methyl-3-piperidin-1-yl-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide has a molecular weight of 538.58 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-N-[4-methyl-3-piperidin-1-yl-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 45254487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).